Results 61 to 70 of about 827,605 (367)

Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory

Nature Communications, 2023
Time-dependent calculations are widely employed in simulating spectra. Here, the authors present a basis set truncation scheme to analyse and accelerate TDDFT calculations with negligible change in the resulting electronic spectra.
Ruocheng Han, Johann Mattiat, Sandra Luber   +2 more
doaj   +1 more source

On the "Causality Paradox" of Time-Dependent Density Functional Theory [PDF]

, 2008
I show that the so-called causality paradox of time-dependent density functional theory arises from an incorrect formulation of the variational principle for the time evolution of the density. The correct formulation not only resolves the paradox in real
E. K. U. Gross, G. F. Giuliani, G. Vignale, Giovanni Vignale, P. Kramer   +4 more
core   +2 more sources

Time-Dependent Multilevel Density Functional Theory

Journal of Chemical Theory and Computation
We present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini, Marco Scavino, Henrik Koch   +2 more
openaire   +4 more sources

Time-dependent density functional theory for quantum transport [PDF]

The Journal of Chemical Physics, 2010
Based on our earlier works [X. Zheng et al., Phys. Rev. B 75, 195127 (2007); J. S. Jin et al., J. Chem. Phys. 128, 234703 (2008)], we propose a rigorous and numerically convenient approach to simulate time-dependent quantum transport from first-principles.
Mo, Y, Yan, Y, Tian, H, Koo, S, Zheng, X, Chen, G, Yam, C   +6 more
openaire   +6 more sources

Moving in the Dark: Enlightening the Spatial Population Ecology of European Cave Salamanders

Population Ecology, EarlyView.
We assessed individual interactions, movement ecology and activity patterns of a subterranean population of Speleomantes strinatii, applying spatial capture–recapture modeling to a photographic dataset of 104 individuals. ABSTRACT Space use and movement are fundamental aspects of organisms' ecology, mirroring individual fitness, behavior, and life ...
Giacomo Rosa, Andrea Costa, Sebastiano Salvidio   +2 more
wiley   +1 more source

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Atoms
In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed.
Tom Kirchner
doaj   +1 more source

Nonlinear polarization evolution using time-dependent density functional theory

, 2018
We propose a theoretical and computational approach to investigate temporal behavior of a nonlinear polarization in perturbative regime induced by an intense and ultrashort pulsed electric field.
Kuwabara, Yuki, Sato, Shunsuke A., Uemoto, Mitsuharu, Yabana, Kazuhiro   +3 more
core   +1 more source

Analysis of Floquet formulation of time-dependent density-functional theory [PDF]

, 2006
Floquet formulation of time-dependent density-functional theory is revisited in light of its recent criticism [Maitra and Burke, Chem. Phys. Lett. 359 (2002), 237].
Bartolotti, Breuer, Breuer, Casida, Chu, Chu, Chu, Deb, Gaudoin, Gaudoin, Görling, Görling, Harbola, Harbola, Hohenberg, Kohn, Krykunov, Langhoff, Levy, Maitra, Maitra, Maitra, Manoj K. Harbola, Nagy, Nogueira, Parr, Petersilka, Prasanjit Samal, Rabitz, Runge, Sahni, Samal, Samal, Samal, Sambe, Shirley, Telnov, Telnov, Tong, van Gisbergen, van Leeuwen, van Leeuwen   +41 more
core   +1 more source

The cytoskeletal control of B cell receptor and integrin signaling in normal B cells and chronic lymphocytic leukemia

FEBS Letters, EarlyView.
In lymphoid organs, antigen recognition and B cell receptor signaling rely on integrins and the cytoskeleton. Integrins act as mechanoreceptors, couple B cell receptor activation to cytoskeletal remodeling, and support immune synapse formation as well as antigen extraction.
Abhishek Pethe, Tanja Nicole Hartmann
wiley   +1 more source

Study of high-order harmonic generation in xenon based on time-dependent density-functional theory

New Journal of Physics, 2021
The high-order harmonic generation (HHG) in xenon is studied by using the time-dependent density-functional theory. The dynamics of all electrons on the outer 4th and 5th atomic shells is considered with subsequent separation of contributions of ...
A A Romanov, A A Silaev, T S Sarantseva, M V Frolov, N V Vvedenskii   +4 more
doaj   +1 more source